4,8-ditert-butyl-2-[2-(2-tert-butyldibenzothiophen-3-yl)-2-methylpropyl]dibenzothiophene

C40H46S2 — CID 170207752

IUPAC4,8-ditert-butyl-2-[2-(2-tert-butyldibenzothiophen-3-yl)-2-methylpropyl]dibenzothiophene
SMILESCC(C)(C)c1ccc2sc3c(C(C)(C)C)cc(CC(C)(C)c4cc5sc6ccccc6c5cc4C(C)(C)C)cc3c2c1
InChIInChI=1S/C40H46S2/c1-37(2,3)25-16-17-34-27(20-25)29-18-24(19-32(36(29)42-34)39(7,8)9)23-40(10,11)31-22-35-28(21-30(31)38(4,5)6)26-14-12-13-15-33(26)41-35/h12-22H,23H2,1-11H3
InChIKeyGCBWYHPYYITJKE-UHFFFAOYSA-N
MW590.94 g/mol
LogP12.84
Rot. Bonds3

About 4,8-ditert-butyl-2-[2-(2-tert-butyldibenzothiophen-3-yl)-2-methylpropyl]dibenzothiophene

4,8-ditert-butyl-2-[2-(2-tert-butyldibenzothiophen-3-yl)-2-methylpropyl]dibenzothiophene (PubChem CID 170207752) has the molecular formula C40H46S2 and a molecular weight of 590.94 g/mol. Its IUPAC name is 4,8-ditert-butyl-2-[2-(2-tert-butyldibenzothiophen-3-yl)-2-methylpropyl]dibenzothiophene.

Molecular Properties

Compound Name4,8-ditert-butyl-2-[2-(2-tert-butyldibenzothiophen-3-yl)-2-methylpropyl]dibenzothiophene
PubChem CID170207752
Molecular FormulaC40H46S2
Molecular Weight590.94 g/mol
Exact Mass590.30
IUPAC Name4,8-ditert-butyl-2-[2-(2-tert-butyldibenzothiophen-3-yl)-2-methylpropyl]dibenzothiophene
SMILESCC(C)(C)c1ccc2sc3c(C(C)(C)C)cc(CC(C)(C)c4cc5sc6ccccc6c5cc4C(C)(C)C)cc3c2c1
InChIInChI=1S/C40H46S2/c1-37(2,3)25-16-17-34-27(20-25)29-18-24(19-32(36(29)42-34)39(7,8)9)23-40(10,11)31-22-35-28(21-30(31)38(4,5)6)26-14-12-13-15-33(26)41-35/h12-22H,23H2,1-11H3
InChIKeyGCBWYHPYYITJKE-UHFFFAOYSA-N
XLogP12.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.94
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(2-iodo-2-methylpropyl)dibenzothiophene
CID 167162829
2-tert-butylthioxanthen-9-one
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9-tert-butylnaphtho[1,2-b][1]benzothiole
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CID 163769384
4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
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1-tert-butyldibenzothiophene;2-tert-butyldibenzothiophene;3-tert-butyldibenzothiophene;4-tert-butyldibenzothiophene;1-tert-butyl-9,9-dimethylfluorene;2-tert-butyl-9,9-dimethylfluorene;3-tert-butyl-9,9-dimethylfluorene;4-tert-butyl-9,9-dimethylfluorene;2-tert-butyl-9,9'-spirobi[fluorene];3-tert-butyl-9,9'-spirobi[fluorene]
CID 157336148
3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole
CID 169027748
N-methyldibenzothiophen-2-amine
CID 138617905
2-[3-(2,2-dimethylpropyl)phenyl]dibenzothiophene
CID 154989313
1-tert-butylnaphtho[2,3-b][1]benzofuran;8-tert-butylnaphtho[2,1-b][1]benzofuran;9-tert-butylnaphtho[2,1-b][1]benzofuran;1-tert-butylnaphtho[2,3-b][1]benzothiole;2-tert-butylnaphtho[2,3-b][1]benzothiole;3-tert-butylnaphtho[2,3-b][1]benzothiole;4-tert-butylnaphtho[2,3-b][1]benzothiole;8-tert-butylnaphtho[2,1-b][1]benzothiole;9-tert-butylnaphtho[2,1-b][1]benzothiole
CID 159824565

Frequently Asked Questions

What is the IUPAC name of 4,8-ditert-butyl-2-[2-(2-tert-butyldibenzothiophen-3-yl)-2-methylpropyl]dibenzothiophene?
The IUPAC name of 4,8-ditert-butyl-2-[2-(2-tert-butyldibenzothiophen-3-yl)-2-methylpropyl]dibenzothiophene (CID 170207752) is 4,8-ditert-butyl-2-[2-(2-tert-butyldibenzothiophen-3-yl)-2-methylpropyl]dibenzothiophene.
What is the SMILES notation for 4,8-ditert-butyl-2-[2-(2-tert-butyldibenzothiophen-3-yl)-2-methylpropyl]dibenzothiophene?
The canonical SMILES for 4,8-ditert-butyl-2-[2-(2-tert-butyldibenzothiophen-3-yl)-2-methylpropyl]dibenzothiophene is CC(C)(C)c1ccc2sc3c(C(C)(C)C)cc(CC(C)(C)c4cc5sc6ccccc6c5cc4C(C)(C)C)cc3c2c1.
What is the InChIKey of 4,8-ditert-butyl-2-[2-(2-tert-butyldibenzothiophen-3-yl)-2-methylpropyl]dibenzothiophene?
The InChIKey is GCBWYHPYYITJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46S2/c1-37(2,3)25-16-17-34-27(20-25)29-18-24(19-32(36(29)42-34)39(7,8)9)23-40(10,11)31-22-35-28(21-30(31)38(4,5)6)26-14-12-13-15-33(26)41-35/h12-22H,23H2,1-11H3.
What are the key properties of 4,8-ditert-butyl-2-[2-(2-tert-butyldibenzothiophen-3-yl)-2-methylpropyl]dibenzothiophene?
4,8-ditert-butyl-2-[2-(2-tert-butyldibenzothiophen-3-yl)-2-methylpropyl]dibenzothiophene has a molecular weight of 590.94 g/mol, XLogP of 12.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-ditert-butyl-2-[2-(2-tert-butyldibenzothiophen-3-yl)-2-methylpropyl]dibenzothiophene is sourced from PubChem (CID 170207752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).